ChemSpider 2D Image | 4-(2-Hydroxy-3-methoxypropoxy)benzoic acid | C11H14O5

4-(2-Hydroxy-3-methoxypropoxy)benzoic acid

  • Molecular FormulaC11H14O5
  • Average mass226.226 Da
  • Monoisotopic mass226.084122 Da
  • ChemSpider ID4984266

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3478-54-4 [RN]
4-(2-Hydroxy-3-methoxypropoxy)benzoesäure [German] [ACD/IUPAC Name]
4-(2-Hydroxy-3-methoxypropoxy)benzoic acid [ACD/IUPAC Name]
4-(2-Hydroxy-3-methoxy-propoxy)-benzoic acid
Acide 4-(2-hydroxy-3-méthoxypropoxy)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(2-hydroxy-3-methoxypropoxy)- [ACD/Index Name]
[3478-54-4] [RN]
4-(2-HYDROXY-3-METHOXY PROPOXY)BENZOIC ACID
4-(2-Hydroxy-3-methoxy-propoxy)benzoic acid
4-(2-hydroxy-3-methoxy-propoxy)-benzoicacid

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05263537 [DBID]
MFCD08056138 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 420.8±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 71.1±3.0 kJ/mol
    Flash Point: 165.1±18.1 °C
    Index of Refraction: 1.547
    Molar Refractivity: 57.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.06
    ACD/LogD (pH 5.5): 0.29
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.52
    ACD/LogD (pH 7.4): -1.35
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 76 Å2
    Polarizability: 22.6±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 179.7±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.33E-008  (Modified Grain method)
    Subcooled liquid VP: 1.2E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.968e+004
       log Kow used: 0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58685 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.84E-015  atm-m3/mole
   Group Method:   2.13E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.357E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -12.704  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7600
   Biowin2 (Non-Linear Model)     :   0.8962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8803  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7259  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8554
   Biowin6 (MITI Non-Linear Model):   0.8720
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5800
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00016 Pa (1.2E-006 mm Hg)
  Log Koa (Koawin est  ): 13.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0187 
       Octanol/air (Koa) model:  5.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.404 
       Mackay model           :  0.6 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.4786 E-12 cm3/molecule-sec
      Half-Life =     0.376 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.507 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.502 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.134E+011  hours   (1.723E+010 days)
    Half-Life from Model Lake :  4.51E+012  hours   (1.879E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.73e-008       9.01         1000       
   Water     36.9            360          1000       
   Soil      63              720          1000       
   Sediment  0.0702          3.24e+003    0          
     Persistence Time: 593 hr

    Click to predict properties on the Chemicalize site


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